CID 6450533

Chaetoviridin a

Structural Information

Molecular Formula
C23H25ClO6
SMILES
CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@@H](C)O)C2=CO1)C)Cl
InChI
InChI=1S/C23H25ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,25H,6H2,1-5H3/b8-7+/t11-,12-,13+,23-/m0/s1
InChIKey
HWSQVPGTQUYLEQ-CCBHEJLASA-N
Compound name
(6aS)-5-chloro-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

7
Patents

432.13397 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14125 199.6
[M+Na]+ 455.12319 207.8
[M-H]- 431.12669 205.0
[M+NH4]+ 450.16779 213.2
[M+K]+ 471.09713 205.0
[M+H-H2O]+ 415.13123 196.3
[M+HCOO]- 477.13217 206.8
[M+CH3COO]- 491.14782 230.3
[M+Na-2H]- 453.10864 196.5
[M]+ 432.13342 207.7
[M]- 432.13452 207.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.